[[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate

C30H41F3N10O7 — CID 87592373

About [[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate

[[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate (PubChem CID 87592373) has the molecular formula C30H41F3N10O7 and a molecular weight of 710.71 g/mol. Its IUPAC name is [[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 87592373
• Molecular Formula: C30H41F3N10O7
• Molecular Weight: 710.71 g/mol
• Exact Mass: 710.31
• IUPAC Name: [[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate
• SMILES: CCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CC)CC)nc(N5CC[C@@H](N(OC(=O)C(F)(F)F)C(=O)NC6CCNC6)C5)nc43)[C@@H](O)[C@@H]2O)on1
• InChI: InChI=1S/C30H41F3N10O7/c1-4-15(5-2)36-24-20-25(42(14-35-20)26-22(45)21(44)23(48-26)19-11-16(6-3)40-49-19)39-28(38-24)41-10-8-18(13-41)43(50-27(46)30(31,32)33)29(47)37-17-7-9-34-12-17/h11,14-15,17-18,21-23,26,34,44-45H,4-10,12-13H2,1-3H3,(H,37,47)(H,36,38,39)/t17?,18-,21+,22+,23-,26-/m1/s1
• InChIKey: ANBAOISGGDWKRJ-XGATWVALSA-N
• XLogP: 1.94
• TPSA: 205.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.71
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate (CID 87592373) is [[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate is CCc1cc([C@H]2O[C@@H](n3cnc4c(NC(CC)CC)nc(N5CC[C@@H](N(OC(=O)C(F)(F)F)C(=O)NC6CCNC6)C5)nc43)[C@@H](O)[C@@H]2O)on1.

What is the InChIKey of [[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate?

The InChIKey is ANBAOISGGDWKRJ-XGATWVALSA-N. The full InChI is InChI=1S/C30H41F3N10O7/c1-4-15(5-2)36-24-20-25(42(14-35-20)26-22(45)21(44)23(48-26)19-11-16(6-3)40-49-19)39-28(38-24)41-10-8-18(13-41)43(50-27(46)30(31,32)33)29(47)37-17-7-9-34-12-17/h11,14-15,17-18,21-23,26,34,44-45H,4-10,12-13H2,1-3H3,(H,37,47)(H,36,38,39)/t17?,18-,21+,22+,23-,26-/m1/s1.

What are the key properties of [[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate?

[[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate has a molecular weight of 710.71 g/mol, XLogP of 1.94, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87592373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).